[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(5-pyridin-4-ylpyrazolidin-3-yl)methanone

C20H31N5O2 — CID 133124781

IUPAC[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(5-pyridin-4-ylpyrazolidin-3-yl)methanone
SMILESO=C(C1CC(c2ccncc2)NN1)N1C[C@@H](CO)[C@@H](CN2CCCCC2)C1
InChIInChI=1S/C20H31N5O2/c26-14-17-13-25(12-16(17)11-24-8-2-1-3-9-24)20(27)19-10-18(22-23-19)15-4-6-21-7-5-15/h4-7,16-19,22-23,26H,1-3,8-14H2/t16-,17-,18?,19?/m0/s1
InChIKeyRBMDQCZLYRMRGK-YXWAVELNSA-N
MW373.50 g/mol
LogP0.54
Rot. Bonds5

About [(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(5-pyridin-4-ylpyrazolidin-3-yl)methanone

[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(5-pyridin-4-ylpyrazolidin-3-yl)methanone (PubChem CID 133124781) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is [(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(5-pyridin-4-ylpyrazolidin-3-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(5-pyridin-4-ylpyrazolidin-3-yl)methanone
PubChem CID133124781
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC Name[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(5-pyridin-4-ylpyrazolidin-3-yl)methanone
SMILESO=C(C1CC(c2ccncc2)NN1)N1C[C@@H](CO)[C@@H](CN2CCCCC2)C1
InChIInChI=1S/C20H31N5O2/c26-14-17-13-25(12-16(17)11-24-8-2-1-3-9-24)20(27)19-10-18(22-23-19)15-4-6-21-7-5-15/h4-7,16-19,22-23,26H,1-3,8-14H2/t16-,17-,18?,19?/m0/s1
InChIKeyRBMDQCZLYRMRGK-YXWAVELNSA-N
XLogP0.54
TPSA80.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 70765948
3-[1-(5-pyridin-4-ylpyrazolidine-3-carbonyl)piperidin-3-yl]benzoic acid
CID 134081008
N-(2,4-dimethylphenyl)-1-(5-pyridin-4-ylpyrazolidine-3-carbonyl)piperidine-3-carboxamide
CID 75551387
[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-chloro-1H-pyrazol-5-yl)methanone
CID 72922506
azetidin-1-yl-(5-phenylpyrazolidin-3-yl)methanone
CID 52973016
[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 70705274
[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-quinolin-3-ylmethanone
CID 70737092
N-(2-methoxy-5-methylphenyl)-1-(5-pyridin-4-ylpyrazolidine-3-carbonyl)piperidine-3-carboxamide
CID 75551381
1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone
CID 72896707
(5-phenylpyrazolidin-3-yl)-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
CID 75281188
[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(3-methoxy-2-methylphenyl)methanone
CID 70705185
[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propylpyrazol-3-yl)methanone
CID 72930631

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(5-pyridin-4-ylpyrazolidin-3-yl)methanone?
The IUPAC name of [(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(5-pyridin-4-ylpyrazolidin-3-yl)methanone (CID 133124781) is [(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(5-pyridin-4-ylpyrazolidin-3-yl)methanone.
What is the SMILES notation for [(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(5-pyridin-4-ylpyrazolidin-3-yl)methanone?
The canonical SMILES for [(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(5-pyridin-4-ylpyrazolidin-3-yl)methanone is O=C(C1CC(c2ccncc2)NN1)N1C[C@@H](CO)[C@@H](CN2CCCCC2)C1.
What is the InChIKey of [(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(5-pyridin-4-ylpyrazolidin-3-yl)methanone?
The InChIKey is RBMDQCZLYRMRGK-YXWAVELNSA-N. The full InChI is InChI=1S/C20H31N5O2/c26-14-17-13-25(12-16(17)11-24-8-2-1-3-9-24)20(27)19-10-18(22-23-19)15-4-6-21-7-5-15/h4-7,16-19,22-23,26H,1-3,8-14H2/t16-,17-,18?,19?/m0/s1.
What are the key properties of [(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(5-pyridin-4-ylpyrazolidin-3-yl)methanone?
[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(5-pyridin-4-ylpyrazolidin-3-yl)methanone has a molecular weight of 373.50 g/mol, XLogP of 0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(5-pyridin-4-ylpyrazolidin-3-yl)methanone is sourced from PubChem (CID 133124781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).